Geometry & MOs

Info

ID:	183887
PubChem CID:	77086286
Reduced:	O2N4C19H20 (1)
Stoich.:	A2B4C19D20 (1)
Weight, g/mol:	300.12224
ΔH_f, kcal/mol:	46.72
Dipole, Da:	3.51
IP(EA), eV:	-9.2(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,3-benzodioxol-5-yl-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

C1CN(CCC1OC2=NC=CC=N2)CC3=CC(=NO3)C4=CC=CC=C4

DOS

IR

Vibrations